CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9537_m1_s0_p0_t0 (4348)

Formula C₁₂H₁₇N₂O₂S

MW 253.34

InChIKey XLOMZPUITCYLMJ-GQRLYNGTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 1.6917

PSA 97.33

MR 79.0067

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.95759

PM7_Total_Energy_ev -2845.70005

PM7_Electronic_Energy_ev -19663.73439

PM7_Dipole_Debye 12.19442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.479

PM7_LUMO_Energy_ev 2.951

PM7_COSMO_Area_square_ang 275.94

PM7_COSMO_Volue_cubic_ang 313.7

PM7_Electron_Affinity_ev -2.951

PM7_Ionization_Energy_ev 4.479

PM7_Energy_Gap_ev 7.43

PM7_Global_Hardness_ev 3.715

PM7_Global_Softness_ev 0.2691790040376851

PM7_Chemical_Potential_ev -0.764

PM7_Electronigativity_ev 0.764

PM7_Back_Donation_Energy_ev -0.92875

PM7_Electrophilicity_ev 0.07855935397039031

OPENEYE_Name (5~{R})-5-allyl-5-[(1~{R})-1-methylbutyl]-4,6-dioxo-1~{H}-pyrimidine-2-thiolate

SMILES C1(=O)C(C(=O)NC(=N1)[S-])(CC=C)C(C)CCC

Canonical_SMILES CCC[C@H]([C@]1(CC=C)C(=O)NC(=NC1=O)S)C

InChI 1/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/p-1/fC12H17N2O2S/h13H/q-1

InChI_3D 1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/t8-/m1/s1

AuxInfo 1/1/N:7,4,8,10,5,11,9,12,1,2,3,6,13,14,15,16,17/E:(9,10)(13,14)(15,16)/F:7,4,8,10,5,11,9,12,2,1,3,6,14,13,16,15,17/rA:34cCCCCCCCCCCCCNNOOS-HHHHHHHHHHHHHHHHH/rB:;;;d4;s1s2;;;s5s6;s7;s10;s6s8s11;s1d3;s2s3;d1;d2;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;/rC:.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-1.9203,-2.7613,0;-.9358,-2.5859,0;;-4.6786,.8205,0;-1.8964,-.6827,0;-.5955,-1.6456,0;-3.6936,.6478,0;-2.7087,.475,0;-1.7237,.3023,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-.8675,1.5026,0;2.6023,1.5026,0;-2.2424,-2.3789,0;-2.0904,-3.2315,0;-.6137,-2.9683,0;-4.5922,1.313,0;-5.1711,.9069,0;-4.765,.328,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-3.78,.1553,0;-3.6073,1.1403,0;-2.6223,.9675,0;-2.795,-.0174,0;-1.6373,.7948,0;.8674,2.0126,0;

Duplicates ChEBI9537_m1_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9537_m1_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9537_m1_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9537_m1_s0_p0_t0.sdf

Formula	C₁₂H₁₇N₂O₂S
MW	253.34
InChIKey	XLOMZPUITCYLMJ-GQRLYNGTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	1.6917
PSA	97.33
MR	79.0067
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.95759
PM7_Total_Energy_ev	-2845.70005
PM7_Electronic_Energy_ev	-19663.73439
PM7_Dipole_Debye	12.19442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.479
PM7_LUMO_Energy_ev	2.951
PM7_COSMO_Area_square_ang	275.94
PM7_COSMO_Volue_cubic_ang	313.7
PM7_Electron_Affinity_ev	-2.951
PM7_Ionization_Energy_ev	4.479
PM7_Energy_Gap_ev	7.43
PM7_Global_Hardness_ev	3.715
PM7_Global_Softness_ev	0.2691790040376851
PM7_Chemical_Potential_ev	-0.764
PM7_Electronigativity_ev	0.764
PM7_Back_Donation_Energy_ev	-0.92875
PM7_Electrophilicity_ev	0.07855935397039031
OPENEYE_Name	(5~{R})-5-allyl-5-[(1~{R})-1-methylbutyl]-4,6-dioxo-1~{H}-pyrimidine-2-thiolate
SMILES	C1(=O)C(C(=O)NC(=N1)[S-])(CC=C)C(C)CCC
Canonical_SMILES	CCC[C@H]([C@]1(CC=C)C(=O)NC(=NC1=O)S)C
InChI	1/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/p-1/fC12H17N2O2S/h13H/q-1
InChI_3D	1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/t8-/m1/s1
AuxInfo	1/1/N:7,4,8,10,5,11,9,12,1,2,3,6,13,14,15,16,17/E:(9,10)(13,14)(15,16)/F:7,4,8,10,5,11,9,12,2,1,3,6,14,13,16,15,17/rA:34cCCCCCCCCCCCCNNOOS-HHHHHHHHHHHHHHHHH/rB:;;;d4;s1s2;;;s5s6;s7;s10;s6s8s11;s1d3;s2s3;d1;d2;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;/rC:.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-1.9203,-2.7613,0;-.9358,-2.5859,0;;-4.6786,.8205,0;-1.8964,-.6827,0;-.5955,-1.6456,0;-3.6936,.6478,0;-2.7087,.475,0;-1.7237,.3023,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-.8675,1.5026,0;2.6023,1.5026,0;-2.2424,-2.3789,0;-2.0904,-3.2315,0;-.6137,-2.9683,0;-4.5922,1.313,0;-5.1711,.9069,0;-4.765,.328,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-3.78,.1553,0;-3.6073,1.1403,0;-2.6223,.9675,0;-2.795,-.0174,0;-1.6373,.7948,0;.8674,2.0126,0;
Duplicates	ChEBI9537_m1_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9537_m1_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9537_m1_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9537_m1_s0_p0_t0.sdf